# ##################################################################################################
#  Disclaimer                                                                                      #
#  This file is a python3 translation of AutoDockTools (v.1.5.7)                                   #
#  Modifications made by Valdes-Tresanco MS (https://github.com/Valdes-Tresanco-MS)                #
#  Tested by Valdes-Tresanco-MS and Valdes-Tresanco ME                                             #
#  There is no guarantee that it works like the original distribution,                             #
#  but feel free to tell us if you get any difference to correct the code.                         #
#                                                                                                  #
#  Please use this cite the original reference.                                                    #
#  If you think my work helps you, just keep this note intact on your program.                     #
#                                                                                                  #
#  Modification date: 4/7/20 5:48                                                                  #
#                                                                                                  #
# ##################################################################################################

unict_dat = {
    "TYR": {"impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "INTX,KFORM": ['INT', '1'],
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "OH": {'torsion': 180.0, 'tree': 'S', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 12, 'angle': 120.0, 'blen': 1.36,
                   'charge': -0.368, 'type': 'OH'},
            "loopList": [['CG', 'CD2']],
            "CD2": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 11, 'NA': 14, 'I': 15, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.035, 'type': 'CD'},
            "NAMRES": 'TYROSINE COO- ANION',
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD1', 'CE1', 'CZ', 'OH', 'HOH', 'CE2', 'CD2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "HOH": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 11, 'NA': 12, 'I': 13, 'angle': 113.0, 'blen': 0.96,
                    'charge': 0.339, 'type': 'HO'},
            "CE1": {'torsion': 180.0, 'tree': 'S', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 120.0, 'blen': 1.4,
                    'charge': 0.1, 'type': 'CD'},
            "CD1": {'torsion': 180.0, 'tree': 'S', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.035, 'type': 'CD'},
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "CZ": {'torsion': 0.0, 'tree': 'B', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 11, 'angle': 120.0, 'blen': 1.4,
                   'charge': -0.121, 'type': 'C'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 16, 'I': 17, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.51,
                   'charge': -0.001, 'type': 'CA'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.239, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.022, 'type': 'C2'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 16, 'I': 18, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "CE2": {'torsion': 0.0, 'tree': 'S', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 14, 'angle': 120.0, 'blen': 1.4,
                    'charge': 0.1, 'type': 'CD'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 16, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            },
    "ASN": {"ND2": {'torsion': 180.0, 'tree': 'B', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 10, 'angle': 116.6, 'blen': 1.335,
                    'charge': -0.867, 'type': 'N'},
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'OD1', 'ND2', 'HND1', 'HND2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 13, 'I': 14, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "OD1": {'torsion': 0.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.47, 'type': 'O'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CB', 'ND2', 'CG', 'OD1'],
                           ['CG', 'HND1', 'ND2', 'HND2'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'B', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 111.1, 'blen': 1.522,
                   'charge': 0.675, 'type': 'C'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.211, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.003, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "HND1": {'torsion': 0.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 10, 'I': 11, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "HND2": {'torsion': 180.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 10, 'I': 12, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 13, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 13, 'I': 15, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'ASPARAGINE COO- ANION',
            },
    "CYS": {"atNameList": ['N', 'HN', 'CA', 'CB', 'SG', 'HSG', 'LP1', 'LP2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "SG": {'torsion': 180.0, 'tree': '3', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 116.0, 'blen': 1.81,
                   'charge': 0.827, 'type': 'SH'},
            "LP1": {'torsion': 80.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 10, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.481, 'type': 'LP'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 12, 'I': 13, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "LP2": {'torsion': 280.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 11, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.481, 'type': 'LP'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.14, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.1, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "HSG": {'torsion': 180.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 96.0, 'blen': 1.33,
                    'charge': 0.135, 'type': 'HS'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 12, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 12, 'I': 14, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'CYSTEINE COO- ANION',
            },
    "ARG": {"impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['NE', 'NH1', 'CZ', 'NH2'],
                           ['CA', 'OXT', 'C', 'O']],
            "NH1": {'torsion': 0.0, 'tree': 'B', 'NC': 9, 'NB': 10, 'NA': 12, 'I': 13, 'angle': 122.0, 'blen': 1.33,
                    'charge': -0.6345, 'type': 'N2'},
            "HN12": {'torsion': 180.0, 'tree': 'E', 'NC': 10, 'NB': 12, 'NA': 13, 'I': 15, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.3615, 'type': 'H3'},
            "INTX,KFORM": ['INT', '1'],
            "NE": {'torsion': 180.0, 'tree': 'B', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 111.0, 'blen': 1.48,
                   'charge': -0.493, 'type': 'N2'},
            "HN11": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 12, 'NA': 13, 'I': 14, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.3615, 'type': 'H3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "HN22": {'torsion': 180.0, 'tree': 'E', 'NC': 10, 'NB': 12, 'NA': 16, 'I': 18, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.3615, 'type': 'H3'},
            "HN21": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 12, 'NA': 16, 'I': 17, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.3615, 'type': 'H3'},
            "NAMRES": 'ARGININE',
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD', 'NE', 'HNE', 'CZ', 'NH1', 'HN11', 'HN12', 'NH2', 'HN21',
                           'HN22', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "NH2": {'torsion': 180.0, 'tree': 'B', 'NC': 9, 'NB': 10, 'NA': 12, 'I': 16, 'angle': 118.0, 'blen': 1.33,
                    'charge': -0.6345, 'type': 'N2'},
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "CZ": {'torsion': 180.0, 'tree': 'B', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 12, 'angle': 123.0, 'blen': 1.33,
                   'charge': 0.813, 'type': 'CA'},
            "CD": {'torsion': 180.0, 'tree': 'S', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.111, 'type': 'C2'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 19, 'I': 20, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.058, 'type': 'C2'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.231, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.049, 'type': 'C2'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 19, 'I': 21, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "HNE": {'torsion': 0.0, 'tree': 'E', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 11, 'angle': 118.5, 'blen': 1.01,
                    'charge': 0.294, 'type': 'H3'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 19, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            },
    "LEU": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD1', 'CD2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CD1', 'CG', 'CB', 'CD2'],
                           ['CA', 'OXT', 'C', 'O']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CD2": {'torsion': 180.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 10, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.014, 'type': 'C3'},
            "CD1": {'torsion': 60.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.014, 'type': 'C3'},
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'B', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.054, 'type': 'CH'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.198, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.016, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 11, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 13, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'LEUCINE COO- ANION',
            },
    "HID": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'ND1', 'HND', 'CE1', 'NE2', 'CD2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "NE2": {'torsion': 0.0, 'tree': 'S', 'NC': 8, 'NB': 9, 'NA': 11, 'I': 12, 'angle': 109.0, 'blen': 1.31,
                    'charge': -0.527, 'type': 'NB'},
            "ND1": {'torsion': 180.0, 'tree': 'B', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 122.0, 'blen': 1.39,
                    'charge': -0.444, 'type': 'NA'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 15, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CE1": {'torsion': 180.0, 'tree': 'S', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 11, 'angle': 108.0, 'blen': 1.32,
                    'charge': 0.384, 'type': 'CP'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 14, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.089, 'type': 'CC'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.213, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.06, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "loopList": [['CG', 'CD2']],
            "HND": {'torsion': 0.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 126.0, 'blen': 1.01,
                    'charge': 0.32, 'type': 'H'},
            "CUT": ['0.00000'],
            "CD2": {'torsion': 0.0, 'tree': 'E', 'NC': 9, 'NB': 11, 'NA': 12, 'I': 13, 'angle': 110.0, 'blen': 1.36,
                    'charge': 0.145, 'type': 'CF'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 16, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'HISTIDINE DELTAH COO- ANION',
            },
    "HIE": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'ND1', 'CE1', 'NE2', 'HNE', 'CD2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "NE2": {'torsion': 0.0, 'tree': 'B', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 11, 'angle': 109.0, 'blen': 1.31,
                    'charge': -0.444, 'type': 'NA'},
            "ND1": {'torsion': 180.0, 'tree': 'S', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 122.0, 'blen': 1.39,
                    'charge': -0.527, 'type': 'NB'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 15, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CE1": {'torsion': 180.0, 'tree': 'S', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 108.0, 'blen': 1.32,
                    'charge': 0.384, 'type': 'CP'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 14, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.112, 'type': 'CC'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.213, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.06, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "loopList": [['CG', 'CD2']],
            "HNE": {'torsion': 180.0, 'tree': 'E', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 12, 'angle': 125.0, 'blen': 1.01,
                    'charge': 0.32, 'type': 'H'},
            "CUT": ['0.00000'],
            "CD2": {'torsion': 0.0, 'tree': 'E', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 13, 'angle': 110.0, 'blen': 1.36,
                    'charge': 0.122, 'type': 'CG'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 16, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'HISTIDINE EPSILONH COO- ANION',
            },
    "MET": {"SD": {'torsion': 180.0, 'tree': '3', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 110.0, 'blen': 1.81,
                   'charge': 0.737, 'type': 'S'},
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'SD', 'CE', 'LP1', 'LP2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "LP1": {'torsion': 80.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 11, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.381, 'type': 'LP'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 13, 'I': 14, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "LP2": {'torsion': 280.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 12, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.381, 'type': 'LP'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.09, 'type': 'C2'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.131, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.037, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CE": {'torsion': 180.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 100.0, 'blen': 1.78,
                   'charge': 0.007, 'type': 'C3'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 13, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 13, 'I': 15, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'METHIONINE COO- ANION',
            },
    "IDBGEN,IREST,ITYPF": ['1', '1', '101'],
    "ALA": {"atNameList": ['N', 'HN', 'CA', 'CB', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 8, 'I': 9, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CA', 'OXT', 'C', 'O'], ['CB', 'CA', 'N', 'C']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.209, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'E', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.031, 'type': 'C3'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 8, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 8, 'I': 10, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'ALANINE COO- ANION',
            },
    "PHE": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD1', 'CE1', 'CZ', 'CE2', 'CD2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 15, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CE1": {'torsion': 180.0, 'tree': 'S', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 120.0, 'blen': 1.4,
                    'charge': 0.004, 'type': 'CD'},
            "CD1": {'torsion': 180.0, 'tree': 'S', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.011, 'type': 'CD'},
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "CZ": {'torsion': 0.0, 'tree': 'S', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 11, 'angle': 120.0, 'blen': 1.4,
                   'charge': -0.003, 'type': 'CD'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.011, 'type': 'CA'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.208, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.038, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CE2": {'torsion': 0.0, 'tree': 'S', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 12, 'angle': 120.0, 'blen': 1.4,
                    'charge': 0.004, 'type': 'CD'},
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 14, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "loopList": [['CG', 'CD2']],
            "CUT": ['0.00000'],
            "CD2": {'torsion': 0.0, 'tree': 'E', 'NC': 10, 'NB': 11, 'NA': 12, 'I': 13, 'angle': 120.0, 'blen': 1.4,
                    'charge': -0.011, 'type': 'CD'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 16, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'PHENYLALANINE COO- ANION',
            },
    "CYX": {"atNameList": ['N', 'HN', 'CA', 'CB', 'SG', 'LP1', 'LP2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "SG": {'torsion': 180.0, 'tree': 'B', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 116.0, 'blen': 1.81,
                   'charge': 0.824, 'type': 'S'},
            "LP1": {'torsion': 80.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.4045, 'type': 'LP'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "LP2": {'torsion': 280.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 10, 'angle': 96.7, 'blen': 0.679,
                    'charge': -0.4045, 'type': 'LP'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.082, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.143, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 11, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 13, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'CYSTINE(S-S BRIDGE) COO- ANION',
            },
    "PRO": {"atNameList": ['N', 'CD', 'CG', 'CB', 'CA', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CUT": ['0.00000'],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['CB', 'CA', 'N', 'C'], ['-M', 'CA', 'N', 'CD'], ['CA', 'OXT', 'C', 'O']],
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 117.0, 'blen': 1.337,
                  'charge': -0.257, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 200.1, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 5, 'I': 6, 'angle': 103.2, 'blen': 1.5,
                   'charge': 0.03, 'type': 'C2'},
            "CA": {'torsion': 175.2, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 8, 'angle': 120.6, 'blen': 1.451,
                   'charge': 0.112, 'type': 'CH'},
            "CB": {'torsion': 338.3, 'tree': 'E', 'NC': 4, 'NB': 5, 'NA': 6, 'I': 7, 'angle': 106.0, 'blen': 1.51,
                   'charge': -0.001, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "loopList": [['CB', 'CA']],
            "CD": {'torsion': 356.1, 'tree': 'S', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 126.1, 'blen': 1.458,
                   'charge': 0.084, 'type': 'C2'},
            "C": {'torsion': 0.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 8, 'I': 9, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 8, 'NA': 9, 'I': 11, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'PROLINE COO- ANION',
            },
    "LYS": {"HNZ3": {'torsion': 300.0, 'tree': 'E', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 14, 'angle': 109.47, 'blen': 1.01,
                     'charge': 0.311, 'type': 'H3'},
            "HNZ2": {'torsion': 180.0, 'tree': 'E', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 13, 'angle': 109.47, 'blen': 1.01,
                     'charge': 0.311, 'type': 'H3'},
            "HNZ1": {'torsion': 60.0, 'tree': 'E', 'NC': 9, 'NB': 10, 'NA': 11, 'I': 12, 'angle': 109.47, 'blen': 1.01,
                     'charge': 0.311, 'type': 'H3'},
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD', 'CE', 'NZ', 'HNZ1', 'HNZ2', 'HNZ3', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 15, 'I': 16, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CD": {'torsion': 180.0, 'tree': 'S', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.048, 'type': 'C2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "NZ": {'torsion': 180.0, 'tree': '3', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 11, 'angle': 109.47, 'blen': 1.47,
                   'charge': -0.272, 'type': 'N3'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.053, 'type': 'C2'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.221, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.039, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CE": {'torsion': 180.0, 'tree': 'S', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.218, 'type': 'C2'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 15, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 15, 'I': 17, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'LYSINE COO- ANION',
            },
    "NAMDBF": 'db4.dat',
    "SER": {"OG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.43,
                   'charge': -0.55, 'type': 'OH'},
            "atNameList": ['N', 'HN', 'CA', 'CB', 'OG', 'HOG', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 10, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 10, 'I': 11, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.286, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.194, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 10, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "HOG": {'torsion': 180.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 109.47, 'blen': 0.96,
                    'charge': 0.31, 'type': 'HO'},
            "NAMRES": 'SERINE COO- ANION',
            },
    "ASP": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'OD1', 'OD2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "OD1": {'torsion': 90.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CB', 'OD1', 'CG', 'OD2'],
                           ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'B', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.527,
                   'charge': 0.62, 'type': 'C'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.24, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': -0.208, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "OD2": {'torsion': 270.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 10, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.706, 'type': 'O2'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 11, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 13, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'ASPARTIC ACID COO- ANION',
            },
    "GLN": {"OE1": {'torsion': 0.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.47, 'type': 'O'},
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD', 'OE1', 'NE2', 'HNE1', 'HNE2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "NE2": {'torsion': 180.0, 'tree': 'B', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 11, 'angle': 116.6, 'blen': 1.335,
                    'charge': -0.867, 'type': 'N'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 15, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CD": {'torsion': 180.0, 'tree': 'B', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 111.1, 'blen': 1.522,
                   'charge': 0.675, 'type': 'C'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CG', 'NE2', 'CD', 'OE1'],
                           ['CD', 'HNE1', 'NE2', 'HNE2'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "HNE2": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 9, 'NA': 11, 'I': 13, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                   'charge': -0.043, 'type': 'C2'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.204, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.053, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "HNE1": {'torsion': 0.0, 'tree': 'E', 'NC': 8, 'NB': 9, 'NA': 11, 'I': 12, 'angle': 119.8, 'blen': 1.01,
                     'charge': 0.344, 'type': 'H'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 14, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 14, 'I': 16, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'GLUTAMINE COO- ANION',
            },
    "GLU": {"OE1": {'torsion': 90.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.706, 'type': 'O2'},
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD', 'OE1', 'OE2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 12, 'I': 14, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 12, 'I': 13, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CD": {'torsion': 180.0, 'tree': 'B', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 109.47, 'blen': 1.527,
                   'charge': 0.62, 'type': 'C'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CG', 'OE1', 'CD', 'OE2'],
                           ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.51,
                   'charge': -0.208, 'type': 'C2'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.24, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.0, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 12, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OE2": {'torsion': 270.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 11, 'angle': 117.2, 'blen': 1.26,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'GLUTAMIC ACID COO- ANION',
            },
    "TRP": {"NE1": {'torsion': 180.0, 'tree': 'B', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 107.0, 'blen': 1.43,
                    'charge': -0.33, 'type': 'NA'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 18, 'I': 20, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "CH2": {'torsion': 180.0, 'tree': 'S', 'NC': 10, 'NB': 12, 'NA': 13, 'I': 14, 'angle': 116.0, 'blen': 1.39,
                    'charge': 0.034, 'type': 'CD'},
            "CZ2": {'torsion': 180.0, 'tree': 'S', 'NC': 9, 'NB': 10, 'NA': 12, 'I': 13, 'angle': 128.0, 'blen': 1.4,
                    'charge': 0.029, 'type': 'CD'},
            "INTX,KFORM": ['INT', '1'],
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.02, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "loopList": [['CG', 'CD2'], ['CE2', 'CD2']],
            "NAMRES": 'TRYPTOPHAN COO- ANION',
            "atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'CD1', 'NE1', 'HNE', 'CE2', 'CZ2', 'CH2', 'CZ3', 'CE3', 'CD2',
                           'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CD2": {'torsion': 0.0, 'tree': 'E', 'NC': 14, 'NB': 15, 'NA': 16, 'I': 17, 'angle': 117.0, 'blen': 1.4,
                    'charge': -0.275, 'type': 'CB'},
            "CD1": {'torsion': 180.0, 'tree': 'S', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 127.0, 'blen': 1.34,
                    'charge': 0.117, 'type': 'CG'},
            "CE3": {'torsion': 0.0, 'tree': 'S', 'NC': 13, 'NB': 14, 'NA': 15, 'I': 16, 'angle': 122.0, 'blen': 1.41,
                    'charge': 0.145, 'type': 'CD'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 18, 'I': 19, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.046, 'type': 'C*'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.242, 'type': 'CH'},
            "CZ3": {'torsion': 0.0, 'tree': 'S', 'NC': 12, 'NB': 13, 'NA': 14, 'I': 15, 'angle': 121.0, 'blen': 1.35,
                    'charge': -0.082, 'type': 'CD'},
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "CE2": {'torsion': 0.0, 'tree': 'S', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 12, 'angle': 109.0, 'blen': 1.31,
                    'charge': 0.0, 'type': 'CN'},
            "HNE": {'torsion': 180.0, 'tree': 'E', 'NC': 8, 'NB': 9, 'NA': 10, 'I': 11, 'angle': 125.5, 'blen': 1.01,
                    'charge': 0.294, 'type': 'H'},
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 18, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            },
    "GLY": {"atNameList": ['N', 'HN', 'CA', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.24, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 110.4, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 9, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'GLYCINE COO- ANION',
            },
    "THR": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG2', 'OG1', 'HOG', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 13, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CG2', 'CB', 'CA', 'OG1'],
                           ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "OG1": {'torsion': 60.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 9, 'angle': 109.47, 'blen': 1.43,
                    'charge': -0.55, 'type': 'OH'},
            "CG2": {'torsion': 300.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                    'charge': 0.007, 'type': 'C3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.262, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'B', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.211, 'type': 'CH'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 11, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "HOG": {'torsion': 180.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 9, 'I': 10, 'angle': 109.47, 'blen': 0.96,
                    'charge': 0.31, 'type': 'HO'},
            "NAMRES": 'THREONINE COO- ANION',
            },
    "HIP": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG', 'ND1', 'HND', 'CE1', 'NE2', 'HNE', 'CD2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "NE2": {'torsion': 0.0, 'tree': 'B', 'NC': 8, 'NB': 9, 'NA': 11, 'I': 12, 'angle': 109.0, 'blen': 1.31,
                    'charge': -0.686, 'type': 'NA'},
            "ND1": {'torsion': 180.0, 'tree': 'B', 'NC': 6, 'NB': 7, 'NA': 8, 'I': 9, 'angle': 122.0, 'blen': 1.39,
                    'charge': -0.613, 'type': 'NA'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 15, 'I': 16, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CE1": {'torsion': 180.0, 'tree': 'S', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 11, 'angle': 108.0, 'blen': 1.32,
                    'charge': 0.719, 'type': 'CP'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 15, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 115.0, 'blen': 1.51,
                   'charge': 0.103, 'type': 'CC'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.189, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'S', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.211, 'type': 'C2'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "loopList": [['CG', 'CD2']],
            "HND": {'torsion': 0.0, 'tree': 'E', 'NC': 7, 'NB': 8, 'NA': 9, 'I': 10, 'angle': 126.0, 'blen': 1.01,
                    'charge': 0.478, 'type': 'H'},
            "HNE": {'torsion': 180.0, 'tree': 'E', 'NC': 9, 'NB': 11, 'NA': 12, 'I': 13, 'angle': 125.0, 'blen': 1.01,
                    'charge': 0.486, 'type': 'H'},
            "CUT": ['0.00000'],
            "CD2": {'torsion': 0.0, 'tree': 'E', 'NC': 9, 'NB': 11, 'NA': 12, 'I': 14, 'angle': 110.0, 'blen': 1.36,
                    'charge': 0.353, 'type': 'CG'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 15, 'I': 17, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'HISTIDINE PLUS ZWITTERION',
            },
    "VAL": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG1', 'CG2', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "CG1": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                    'charge': 0.006, 'type': 'C3'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 10, 'I': 11, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CG1', 'CB', 'CA', 'CG2'],
                           ['CA', 'OXT', 'C', 'O']],
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG2": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 9, 'angle': 109.47, 'blen': 1.525,
                    'charge': 0.006, 'type': 'C3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.195, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'B', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 111.1, 'blen': 1.525,
                   'charge': 0.033, 'type': 'CH'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 10, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 10, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'VALINE',
            },
    "ILE": {"atNameList": ['N', 'HN', 'CA', 'CB', 'CG2', 'CG1', 'CD1', 'C', 'O', 'OXT'],
            "DUMM": [['1', 'DUMM', 'DU', 'M', '0', '-1', '-2', '0.000', '0.000', '0.000', '0.00000'],
                     ['2', 'DUMM', 'DU', 'M', '1', '0', '-1', '1.449', '0.000', '0.000', '0.00000'],
                     ['3', 'DUMM', 'DU', 'M', '2', '1', '0', '1.522', '111.100', '0.000', '0.00000']],
            "impropTors": [['-M', 'CA', 'N', 'HN'], ['CB', 'CA', 'N', 'C'], ['CG2', 'CB', 'CA', 'CG1'],
                           ['CA', 'OXT', 'C', 'O']],
            "CG1": {'torsion': 180.0, 'tree': 'S', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 9, 'angle': 109.47, 'blen': 1.525,
                    'charge': 0.017, 'type': 'C2'},
            "O": {'torsion': 0.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 12, 'angle': 120.5, 'blen': 1.229,
                  'charge': -0.706, 'type': 'O2'},
            "CD1": {'torsion': 180.0, 'tree': 'E', 'NC': 6, 'NB': 7, 'NA': 9, 'I': 10, 'angle': 109.47, 'blen': 1.525,
                    'charge': -0.001, 'type': 'C3'},
            "HN": {'torsion': 0.0, 'tree': 'E', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 5, 'angle': 119.8, 'blen': 1.01,
                   'charge': 0.248, 'type': 'H'},
            "N": {'torsion': 180.0, 'tree': 'M', 'NC': 1, 'NB': 2, 'NA': 3, 'I': 4, 'angle': 116.6, 'blen': 1.335,
                  'charge': -0.52, 'type': 'N'},
            "INTX,KFORM": ['INT', '1'],
            "CG2": {'torsion': 60.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 7, 'I': 8, 'angle': 109.47, 'blen': 1.525,
                    'charge': 0.001, 'type': 'C3'},
            "CA": {'torsion': 180.0, 'tree': 'M', 'NC': 2, 'NB': 3, 'NA': 4, 'I': 6, 'angle': 121.9, 'blen': 1.449,
                   'charge': 0.193, 'type': 'CH'},
            "CB": {'torsion': 60.0, 'tree': 'B', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 7, 'angle': 109.47, 'blen': 1.525,
                   'charge': 0.03, 'type': 'CH'},
            "IFIXC,IOMIT,ISYMDU,IPOS": ['CORR', 'OMIT', 'DU', 'BEG'],
            "CUT": ['0.00000'],
            "C": {'torsion': 180.0, 'tree': 'M', 'NC': 3, 'NB': 4, 'NA': 6, 'I': 11, 'angle': 111.1, 'blen': 1.522,
                  'charge': 0.444, 'type': 'C'},
            "OXT": {'torsion': 180.0, 'tree': 'E', 'NC': 4, 'NB': 6, 'NA': 11, 'I': 13, 'angle': 120.5, 'blen': 1.229,
                    'charge': -0.706, 'type': 'O2'},
            "NAMRES": 'ISOLEUCINE COO- ANION',
            },
    "filename": 'unict.in',
}
